Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5071753

Structure

InChI Key QPHOIPTWOLYQDA-UHFFFAOYSA-N
Smiles Cc1cc(c(OCC=O)c(c1)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C17H26O2/c1-12-10-13(16(2,3)4)15(19-9-8-18)14(11-12)17(5,6)7/h8,10-11H,9H2,1-7H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H26O2
Molecular Weight 262.19
AlogP 4.17
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 68797-73-9
NORMAN SUSDAT
PubChem 111611
ChemSpider 100123.0